2-({2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 316064
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2nc3c([nH]2)cccc3)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N7O2/c1-24-8-7-23-16(19-20-21-23)14-10-22(6-9-25-14)11-15-17-12-4-2-3-5-13(12)18-15/h2-5,14H,6-11H2,1H3,(H,17,18)
• InChIKey: GJIFMDWJZCZEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4803505
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.15771624
• LogD (pH = 7.4): 0.39362645
• Log P: 0.397653
• Molar Refractivity: 104.1177 cm^3
• Polarizability: 36.144905 Å^3
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.66
• LOG S: -1.26
• Polar Surface Area: 93.98 Å^2
• Rotatable Bonds: 6